8-bromo-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 119954
• Molecular Formular: C10H6BrNO3
• Molecular Mass: 268.06354
• Monoisotopic Mass: 266.95310506
• SMILES: c1(c(c2c(nc1)c(Br)ccc2)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)cccc2Br
• InChI: InChI=1S/C10H6BrNO3/c11-7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
• InChIKey: NKUGXZLINWIUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-bromo-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 8-bromo-4-hydroxyquinoline-3-carboxylic acid

Database IDs

• CAS Number: 35973-17-2
• MDL Number: MFCD02179785
• PubChem SID: 162108042
• PubChem CID: 735364

CALCULATED PROPERTIES

• Acid pKa: 3.4733531
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88241607
• LogD (pH = 7.4): -0.48066923
• Log P: 2.9036708
• Molar Refractivity: 56.8392 cm^3
• Polarizability: 22.73416 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 4.051

Product Information

• Purity: 95%; 95+%; 98%